N-[(3S)-1,4-dioxopentan-3-yl]propanamide

C8H13NO3 — CID 155017240

IUPACN-[(3S)-1,4-dioxopentan-3-yl]propanamide
SMILESCCC(=O)N[C@@H](CC=O)C(C)=O
InChIInChI=1S/C8H13NO3/c1-3-8(12)9-7(4-5-10)6(2)11/h5,7H,3-4H2,1-2H3,(H,9,12)/t7-/m0/s1
InChIKeyFSHMZGVQKMCCRG-ZETCQYMHSA-N
MW171.20 g/mol
LogP0.06
Rot. Bonds5

About N-[(3S)-1,4-dioxopentan-3-yl]propanamide

N-[(3S)-1,4-dioxopentan-3-yl]propanamide (PubChem CID 155017240) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is N-[(3S)-1,4-dioxopentan-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3S)-1,4-dioxopentan-3-yl]propanamide
PubChem CID155017240
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC NameN-[(3S)-1,4-dioxopentan-3-yl]propanamide
SMILESCCC(=O)N[C@@H](CC=O)C(C)=O
InChIInChI=1S/C8H13NO3/c1-3-8(12)9-7(4-5-10)6(2)11/h5,7H,3-4H2,1-2H3,(H,9,12)/t7-/m0/s1
InChIKeyFSHMZGVQKMCCRG-ZETCQYMHSA-N
XLogP0.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,4-dioxopentan-3-yl]propanamide?
The IUPAC name of N-[(3S)-1,4-dioxopentan-3-yl]propanamide (CID 155017240) is N-[(3S)-1,4-dioxopentan-3-yl]propanamide.
What is the SMILES notation for N-[(3S)-1,4-dioxopentan-3-yl]propanamide?
The canonical SMILES for N-[(3S)-1,4-dioxopentan-3-yl]propanamide is CCC(=O)N[C@@H](CC=O)C(C)=O.
What is the InChIKey of N-[(3S)-1,4-dioxopentan-3-yl]propanamide?
The InChIKey is FSHMZGVQKMCCRG-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-8(12)9-7(4-5-10)6(2)11/h5,7H,3-4H2,1-2H3,(H,9,12)/t7-/m0/s1.
What are the key properties of N-[(3S)-1,4-dioxopentan-3-yl]propanamide?
N-[(3S)-1,4-dioxopentan-3-yl]propanamide has a molecular weight of 171.20 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,4-dioxopentan-3-yl]propanamide is sourced from PubChem (CID 155017240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).